Chemical Properties of Propanoic acid, 2-methyl-, hexyl ester (CAS 2349-07-7)

InChI

InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3

InChI Key

CYHBDKTZDLSRMY-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCCCCOC(=O)C(C)C

Molecular Weight¹

172.26

CAS

2349-07-7

Other Names

• 1-Hexyl isobutyrate
• Hexyl 2-methylpropanoate
• Hexyl 2-methylpropionate
• Hexyl isobutanoate
• Hexyl isobutyrate
• Isobutyric acid, hexyl ester
• NSC 46108
• n-Hexyl isobutanoate
• n-Hexyl isobutyrate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5833		Relay (1.0) Calculated Property
ΔfH°gas	-570.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.50	kJ/mol	Joback Calculated Property
ΔvapH°	52.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.69	eV	Relay (1.0) Calculated Property
log10WS	-3.00		Relay (1.0) Calculated Property
logPoct/wat	2.766		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2133.46	kPa	Joback Calculated Property
Inp	[1092.00; 1175.00]
Inp	1117.00		NIST
Inp	1137.00		NIST
Inp	1138.00		NIST
Inp	1137.00		NIST
Inp	1137.00		NIST
Inp	Outlier 1175.00		NIST
Inp	1117.00		NIST
Inp	1132.00		NIST
Inp	1150.00		NIST
Inp	1150.00		NIST
Inp	1156.00		NIST
Inp	1151.00		NIST
Inp	1134.00		NIST
Inp	1145.20		NIST
Inp	1148.50		NIST
Inp	1132.00		NIST
Inp	1131.00		NIST
Inp	1105.00		NIST
Inp	1151.00		NIST
Inp	1127.00		NIST
Inp	1150.00		NIST
Inp	1149.00		NIST
Inp	1152.00		NIST
Inp	Outlier 1092.00		NIST
Inp	1130.00		NIST
Inp	1150.00		NIST
Inp	1147.00		NIST
Inp	Outlier 1092.00		NIST
Inp	1135.00		NIST
Inp	1135.00		NIST
Inp	1134.00		NIST
Inp	1135.00		NIST
Inp	1126.00		NIST
Inp	1152.00		NIST
Inp	1127.00		NIST
Inp	1117.00		NIST
Inp	1135.00		NIST
Inp	1126.00		NIST
Inp	1117.00		NIST
Inp	1132.00		NIST
Inp	1134.00		NIST
Inp	1145.20		NIST
Ip	[1331.00; 1353.00]
Ip	1339.00		NIST
Ip	1335.00		NIST
Ip	1337.00		NIST
Ip	1350.00		NIST
Ip	1353.00		NIST
Ip	1342.00		NIST
Ip	1345.00		NIST
Ip	1333.00		NIST
Ip	1336.00		NIST
Ip	1339.00		NIST
Ip	1336.00		NIST
Ip	1339.00		NIST
Ip	1331.00		NIST
Ip	1333.00		NIST
Ip	1353.00		NIST
Ip	1350.00		NIST
Ip	1331.00		NIST
Ip	1335.00		NIST
Tboil	472.00 ± 3.00	K	NIST
Tc	639.15	K	Relay (1.0) Calculated Property
Tfus	204.64	K	Relay (1.0) Calculated Property
Vc	0.617	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[233.64; 543.88]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.75250e+01
Coefficient B			9.04960e-01
Coefficient C			-4.28800e-04
Coefficient D			5.02000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	233.64	J/mol×K	273.00	Calculated Property
Cp,gas	286.23	J/mol×K	353.78	Calculated Property
Cp,gas	333.93	J/mol×K	434.56	Calculated Property
Cp,gas	376.88	J/mol×K	515.33	Calculated Property
Cp,gas	415.24	J/mol×K	596.11	Calculated Property
Cp,gas	449.18	J/mol×K	676.89	Calculated Property
Cp,gas	478.86	J/mol×K	757.67	Calculated Property
Cp,gas	504.43	J/mol×K	838.44	Calculated Property
Cp,gas	526.05	J/mol×K	919.22	Calculated Property
Cp,gas	543.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0093278; 0.0002380]	Pa×s	[229.79; 461.31]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.19839e+01
Coefficient B			1.67958e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			229.79
Temperature range, max.			461.31
η	0.0093278	Pa×s	229.79	Calculated Property
η	0.0044688	Pa×s	255.51	Calculated Property
η	0.0024495	Pa×s	281.24	Calculated Property
η	0.0014850	Pa×s	306.96	Calculated Property
η	0.0009727	Pa×s	332.69	Calculated Property
η	0.0006770	Pa×s	358.41	Calculated Property
η	0.0004947	Pa×s	384.14	Calculated Property
η	0.0003760	Pa×s	409.86	Calculated Property
η	0.0002951	Pa×s	435.59	Calculated Property
η	0.0002380	Pa×s	461.31	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[354.92; 505.38]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47536e+01
Coefficient B			-4.09086e+03
Coefficient C			-7.21300e+01
Temperature range, min.			354.92
Temperature range, max.			505.38
Pvap	1.33	kPa	354.92	Calculated Property
Pvap	2.99	kPa	371.64	Calculated Property
Pvap	6.15	kPa	388.36	Calculated Property
Pvap	11.78	kPa	405.07	Calculated Property
Pvap	21.20	kPa	421.79	Calculated Property
Pvap	36.16	kPa	438.51	Calculated Property
Pvap	58.86	kPa	455.23	Calculated Property
Pvap	92.00	kPa	471.94	Calculated Property
Pvap	138.71	kPa	488.66	Calculated Property
Pvap	202.63	kPa	505.38	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-methyl-, hexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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